4-(azepan-1-yl)-[1,2]oxazolo[5,4-d]pyrimidine-3-carboxylic acid

C12H14N4O3 — CID 53213452

IUPAC4-(azepan-1-yl)-[1,2]oxazolo[5,4-d]pyrimidine-3-carboxylic acid
SMILESO=C(O)c1noc2ncnc(N3CCCCCC3)c12
InChIInChI=1S/C12H14N4O3/c17-12(18)9-8-10(13-7-14-11(8)19-15-9)16-5-3-1-2-4-6-16/h7H,1-6H2,(H,17,18)
InChIKeyLSEUZEOPZKCIGU-UHFFFAOYSA-N
MW262.27 g/mol
LogP1.70
Rot. Bonds2

About 4-(azepan-1-yl)-[1,2]oxazolo[5,4-d]pyrimidine-3-carboxylic acid

4-(azepan-1-yl)-[1,2]oxazolo[5,4-d]pyrimidine-3-carboxylic acid (PubChem CID 53213452) has the molecular formula C12H14N4O3 and a molecular weight of 262.27 g/mol. Its IUPAC name is 4-(azepan-1-yl)-[1,2]oxazolo[5,4-d]pyrimidine-3-carboxylic acid.

Molecular Properties

Compound Name4-(azepan-1-yl)-[1,2]oxazolo[5,4-d]pyrimidine-3-carboxylic acid
PubChem CID53213452
Molecular FormulaC12H14N4O3
Molecular Weight262.27 g/mol
Exact Mass262.11
IUPAC Name4-(azepan-1-yl)-[1,2]oxazolo[5,4-d]pyrimidine-3-carboxylic acid
SMILESO=C(O)c1noc2ncnc(N3CCCCCC3)c12
InChIInChI=1S/C12H14N4O3/c17-12(18)9-8-10(13-7-14-11(8)19-15-9)16-5-3-1-2-4-6-16/h7H,1-6H2,(H,17,18)
InChIKeyLSEUZEOPZKCIGU-UHFFFAOYSA-N
XLogP1.70
TPSA92.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.27
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(azepan-1-yl)-[1,2]oxazolo[5,4-d]pyrimidine-3-carboxylic acid?
The IUPAC name of 4-(azepan-1-yl)-[1,2]oxazolo[5,4-d]pyrimidine-3-carboxylic acid (CID 53213452) is 4-(azepan-1-yl)-[1,2]oxazolo[5,4-d]pyrimidine-3-carboxylic acid.
What is the SMILES notation for 4-(azepan-1-yl)-[1,2]oxazolo[5,4-d]pyrimidine-3-carboxylic acid?
The canonical SMILES for 4-(azepan-1-yl)-[1,2]oxazolo[5,4-d]pyrimidine-3-carboxylic acid is O=C(O)c1noc2ncnc(N3CCCCCC3)c12.
What is the InChIKey of 4-(azepan-1-yl)-[1,2]oxazolo[5,4-d]pyrimidine-3-carboxylic acid?
The InChIKey is LSEUZEOPZKCIGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O3/c17-12(18)9-8-10(13-7-14-11(8)19-15-9)16-5-3-1-2-4-6-16/h7H,1-6H2,(H,17,18).
What are the key properties of 4-(azepan-1-yl)-[1,2]oxazolo[5,4-d]pyrimidine-3-carboxylic acid?
4-(azepan-1-yl)-[1,2]oxazolo[5,4-d]pyrimidine-3-carboxylic acid has a molecular weight of 262.27 g/mol, XLogP of 1.70, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(azepan-1-yl)-[1,2]oxazolo[5,4-d]pyrimidine-3-carboxylic acid is sourced from PubChem (CID 53213452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).